CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-272.114656
Energy at 298.15K	-272.128204
HF Energy	-271.198685
Nuclear repulsion energy	257.084762

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3893	3645	20.72
2	A'	3216	3011	51.86
3	A'	3214	3010	52.06
4	A'	3127	2928	26.70
5	A'	3120	2922	23.67
6	A'	3110	2913	12.75
7	A'	3084	2888	38.24
8	A'	1590	1489	2.33
9	A'	1570	1470	5.83
10	A'	1566	1467	8.43
11	A'	1544	1446	1.90
12	A'	1502	1407	4.86
13	A'	1472	1379	3.30
14	A'	1412	1322	3.37
15	A'	1377	1290	18.24
16	A'	1274	1193	34.20
17	A'	1249	1170	3.40
18	A'	1156	1082	2.34
19	A'	1099	1029	88.01
20	A'	1037	971	6.97
21	A'	993	930	11.05
22	A'	829	776	4.73
23	A'	571	535	1.32
24	A'	413	387	6.35
25	A'	333	312	5.52
26	A'	269	252	0.00
27	A'	219	205	2.35
28	A"	3213	3009	17.62
29	A"	3211	3007	0.62
30	A"	3184	2982	37.68
31	A"	3132	2933	59.60
32	A"	3116	2918	10.38
33	A"	1558	1459	0.86
34	A"	1545	1447	0.65
35	A"	1454	1362	6.12
36	A"	1414	1324	0.72
37	A"	1357	1271	0.25
38	A"	1279	1198	0.04
39	A"	1219	1141	4.18
40	A"	1043	977	0.73
41	A"	998	934	0.00
42	A"	955	894	0.70
43	A"	814	762	0.03
44	A"	378	354	0.04
45	A"	295	276	118.05
46	A"	255	239	3.45
47	A"	112	105	0.01
48	A"	61	57	10.35

Unscaled Zero Point Vibrational Energy (zpe) 37414.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35038.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G**

A	B	C
0.20194	0.06261	0.05614

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.226	-0.338	2.160
H2	1.226	-0.338	-2.160
H3	0.488	-1.682	-1.286
H4	0.488	-1.682	1.286
H5	2.236	-1.496	-1.293
H6	2.236	-1.496	1.293
H7	0.038	1.497	0.877
H8	0.038	1.497	-0.877
H9	-1.459	-0.481	-0.884
H10	-1.459	-0.481	0.884
C11	1.295	-0.948	-1.258
C12	1.295	-0.948	1.258
C13	0.000	0.846	0.000
C14	-1.352	0.157	0.000
H15	-3.202	0.768	0.000
O16	-2.336	1.192	0.000
H17	2.098	0.568	0.000
C18	1.219	-0.085	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3192	3.7715	1.7644	3.7793	1.7644	2.5345	3.7413	4.0614	2.9767	3.4728	1.0905	2.7512	3.3994	5.0496	4.4382	2.4989	2.1744
H2	4.3192		1.7644	3.7715	1.7644	3.7793	3.7413	2.5345	2.9767	4.0614	1.0905	3.4728	2.7512	3.3994	5.0496	4.4382	2.4989	2.1744
H3	3.7715	1.7644		2.5724	1.7580	3.1214	3.8710	3.2363	2.3233	3.1535	1.0904	2.7683	2.8779	2.9021	4.6126	4.2300	3.0506	2.1769
H4	1.7644	3.7715	2.5724		3.1214	1.7580	3.2363	3.8710	3.1535	2.3233	2.7683	1.0904	2.8779	2.9021	4.6126	4.2300	3.0506	2.1769
H5	3.7793	1.7644	1.7580	3.1214		2.5861	4.3010	3.7369	3.8547	4.4078	1.0903	2.7745	3.4871	4.1572	6.0315	5.4599	2.4394	2.1679
H6	1.7644	3.7793	3.1214	1.7580	2.5861		3.7369	4.3010	4.4078	3.8547	2.7745	1.0903	3.4871	4.1572	6.0315	5.4599	2.4394	2.1679
H7	2.5345	3.7413	3.8710	3.2363	4.3010	3.7369		1.7534	3.0420	2.4809	3.4807	2.7753	1.0926	2.1205	3.4351	2.5496	2.4239	2.1597
H8	3.7413	2.5345	3.2363	3.8710	3.7369	4.3010	1.7534		2.4809	3.0420	2.7753	3.4807	1.0926	2.1205	3.4351	2.5496	2.4239	2.1597
H9	4.0614	2.9767	2.3233	3.1535	3.8547	4.4078	3.0420	2.4809		1.7674	2.8184	3.5202	2.1614	1.0952	2.3191	2.0855	3.8128	2.8482
H10	2.9767	4.0614	3.1535	2.3233	4.4078	3.8547	2.4809	3.0420	1.7674		3.5202	2.8184	2.1614	1.0952	2.3191	2.0855	3.8128	2.8482
C11	3.4728	1.0905	1.0904	2.7683	1.0903	2.7745	3.4807	2.7753	2.8184	3.5202		2.5169	2.5453	3.1320	4.9750	4.3988	2.1278	1.5281
C12	1.0905	3.4728	2.7683	1.0904	2.7745	1.0903	2.7753	3.4807	3.5202	2.8184	2.5169		2.5453	3.1320	4.9750	4.3988	2.1278	1.5281
C13	2.7512	2.7512	2.8779	2.8779	3.4871	3.4871	1.0926	1.0926	2.1614	2.1614	2.5453	2.5453		1.5174	3.2032	2.3620	2.1166	1.5337
C14	3.3994	3.3994	2.9021	2.9021	4.1572	4.1572	2.1205	2.1205	1.0952	1.0952	3.1320	3.1320	1.5174		1.9485	1.4285	3.4746	2.5824
H15	5.0496	5.0496	4.6126	4.6126	6.0315	6.0315	3.4351	3.4351	2.3191	2.3191	4.9750	4.9750	3.2032	1.9485		0.9640	5.3042	4.5028
O16	4.4382	4.4382	4.2300	4.2300	5.4599	5.4599	2.5496	2.5496	2.0855	2.0855	4.3988	4.3988	2.3620	1.4285	0.9640		4.4784	3.7778
H17	2.4989	2.4989	3.0506	3.0506	2.4394	2.4394	2.4239	2.4239	3.8128	3.8128	2.1278	2.1278	2.1166	3.4746	5.3042	4.4784		1.0947
C18	2.1744	2.1744	2.1769	2.1769	2.1679	2.1679	2.1597	2.1597	2.8482	2.8482	1.5281	1.5281	1.5337	2.5824	4.5028	3.7778	1.0947

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	108.003	H1	C12	H6	108.016
H1	C12	C18	111.177	H2	C11	H3	108.003
H2	C11	H5	108.016	H2	C11	C18	111.177
H3	C11	H5	107.446	H3	C11	C18	111.382
H4	C12	H6	107.446	H4	C12	C18	111.382
H5	C11	C18	110.661	H6	C12	C18	110.661
H7	C13	H8	106.723	H7	C13	C14	107.555
H7	C13	C18	109.493	H8	C13	C14	107.555
H8	C13	C18	109.493	H9	C14	H10	107.588
H9	C14	C13	110.601	H9	C14	O16	110.762
H10	C14	C13	110.601	H10	C14	O16	110.762
C11	C18	C12	110.884	C11	C18	C13	112.468
C11	C18	H17	107.281	C12	C18	C13	112.468
C12	C18	H17	107.281	C13	C14	O16	106.561
C13	C18	H17	106.065	C14	C13	C18	115.641
C14	O16	H15	107.467

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: MP2/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (1-Butanol, 3-methyl-)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)